Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives.

ABSTRACT: Intramolecular interactions are shown to be key for favoring a given structure in systems with a variety of conformers. In ortho-substituted benzene derivatives including a beryllium moiety, beryllium bonds provide very large stabilizations with respect to non-bound conformers and enthalpy differences above one hundred kJ·mol-1 are found in the most favorable cases, especially if the newly formed rings are five or six-membered heterocycles. These values are in general significantly larger than hydrogen bonds in 1,2-dihidroxybenzene. Conformers stabilized by a beryllium bond exhibit the typical features of this non-covalent interaction, such as the presence of a bond critical point according to the topology of the electron density, positive Laplacian values, significant geometrical distorti

SUBMITTER: I-Ting T 

PROVIDER: S-EPMC8199991 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature